MMsINC Database Search


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MMsINC code: MMs03918326

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0998 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.23961	SlogP: 2.9939	Reactive groups: 1

Topological Properties
Globularity: 0.0484516	Sterimol/B1: 2.59319	Sterimol/B2: 2.89141	Sterimol/B3: 3.23515
Sterimol/B4: 5.79946	Sterimol/L: 14.479

Surface and Volume Properties
Accessible surface: 454.598	Positive charged surface: 262.17	Negative charged surface: 192.428	Volume: 228.75
Hydrophobic surface: 353.644	Hydrophilic surface: 100.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.